GENERAL INFO

Title: 000243165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -546.795430522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7845 3.3905 -0.1580 7.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7041 -62.4599 -64.8554 -1.1641 0.1802 -0.0873

JOB |

Energies

Energy Value Units
SCF Done: -546.795429088 Eh
Zero-point correction 0.132376 Eh
Thermal correction to Energy 0.142249 Eh
Thermal correction to Enthalpy 0.143193 Eh
Thermal correction to Gibbs Free Energy 0.096081 Eh
Sum of electronic and zero-point Energies -546.663053 Eh
Sum of electronic and thermal Energies -546.653180 Eh
Sum of electronic and thermal Enthalpies -546.652236 Eh
Sum of electronic and thermal Free Energies -546.699349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8123 3.3379 0.0023 7.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5483 -62.6774 -64.8616 0.9806 -0.0044 0.0052

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